Yes, all p orbitals here are used as polarization states that are empty in the ground state of an iron atom. The 3p are included in the core.
Victor -----Original Message----- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on behalf of Roberto Veiga Sent: Thu 1/8/2009 13:31 To: [email protected] Subject: Re: [SIESTA-L] Still energy differences and BSSE corrections Thanks, Victor. In the PAO.Basis bellow, is it 4p instead of 3p? 4p is empty in the iron ground state, no? Roberto ________________________________ From: "Garcia-Suarez, Victor" <[email protected]> To: [email protected] Sent: Thursday, January 8, 2009 12:51:44 PM Subject: Re: [SIESTA-L] Still energy differences and BSSE corrections Here you have an example, %block PAO.Basis Fe 3 n=4 0 3 P 3 8.0 0. 0. n=4 1 3 P 3 8.0 0. 0. n=3 2 3 P 3 8.0 0. 0. %endblock PAO.Basis It is not necessary to include TP to reproduce the relative stability of the iron phases, TZ is enough. This base was used to check the convergence of the total energy with the basis set. -----Original Message----- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on behalf of Roberto Veiga Sent: Wed 1/7/2009 21:10 To: [email protected] Subject: Re: [SIESTA-L] Still energy differences and BSSE corrections That would be great, really. I did that in this way (for what I called DZP-DZP): %block PAO.Basis Fe 2 n=4 0 2 P 1 0.000 0.000 n=3 2 2 P 1 0.000 0.000 %endblock PAO.Basis Then I varied EnergyShift and SplitNorm iteratively within a shell script to allow Siesta find the combination of those two parameters that results in the minimum energy for the single-atom Fe unit cell. Finally, I saved the generated PAO.Basis to be used in other calculations. I do not know neither if that is the correct way to generate this DZP-DZP basis set nor if this is the best protocol to minimize basis sets. Roberto ________________________________ From: Oleksandr Voznyy <[email protected]> To: [email protected] Sent: Wednesday, January 7, 2009 7:38:02 PM Subject: Re: [SIESTA-L] Still energy differences and BSSE corrections Dear Victor, I knew that one can make more than one polarized orbital but didn't think that one might ever need to generate three polarized orbitals per each angular momentum. How do you generate them? Could you show your basis block to make things more clear? Sincerely, Alexander
